6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine

C23H29F3N4S — CID 22182421

IUPAC6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)CC1=CC2=C(N)N=CN(C3CCN(C(C)c4c(F)cc(F)cc4F)CC3)C2S1
InChIInChI=1S/C23H29F3N4S/c1-13(2)8-17-11-18-22(27)28-12-30(23(18)31-17)16-4-6-29(7-5-16)14(3)21-19(25)9-15(24)10-20(21)26/h9-14,16,23H,4-8,27H2,1-3H3
InChIKeyBQRGARVOFYEPBJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.15
Rot. Bonds5

About 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine

6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine (PubChem CID 22182421) has the molecular formula C23H29F3N4S and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine
PubChem CID22182421
Molecular FormulaC23H29F3N4S
Molecular Weight450.57 g/mol
Exact Mass450.21
IUPAC Name6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)CC1=CC2=C(N)N=CN(C3CCN(C(C)c4c(F)cc(F)cc4F)CC3)C2S1
InChIInChI=1S/C23H29F3N4S/c1-13(2)8-17-11-18-22(27)28-12-30(23(18)31-17)16-4-6-29(7-5-16)14(3)21-19(25)9-15(24)10-20(21)26/h9-14,16,23H,4-8,27H2,1-3H3
InChIKeyBQRGARVOFYEPBJ-UHFFFAOYSA-N
XLogP5.15
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine (CID 22182421) is 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine is CC(C)CC1=CC2=C(N)N=CN(C3CCN(C(C)c4c(F)cc(F)cc4F)CC3)C2S1.
What is the InChIKey of 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BQRGARVOFYEPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4S/c1-13(2)8-17-11-18-22(27)28-12-30(23(18)31-17)16-4-6-29(7-5-16)14(3)21-19(25)9-15(24)10-20(21)26/h9-14,16,23H,4-8,27H2,1-3H3.
What are the key properties of 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine?
6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 450.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-1-[1-[1-(2,4,6-trifluorophenyl)ethyl]piperidin-4-yl]-7aH-thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22182421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).